[
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    "molid": "mol17859",
    "smiles": "CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)[nH+]1",
        "std_free_energy": -1.9239332675933838,
        "relative_population": 0.24222471109462115
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]C(C)(C)C)n1",
        "std_free_energy": -2.743743419647217,
        "relative_population": 0.5498667662005997
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        "id": "1_3",
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        "smiles": "CC(C)(C)Nc1nc(NC(C)(C)C)nc([NH2+]c2ccc([N+](=O)[O-])cc2)n1",
        "std_free_energy": -0.41035813093185425,
        "relative_population": 0.0533188921063354
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c(NC(C)(C)C)n1",
        "std_free_energy": -1.4748414754867554,
        "relative_population": 0.15458963059844366
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)(C)Nc1nc(NC(C)(C)C)[nH+]c([NH2+]c2ccc([N+](=O)[O-])cc2)n1",
        "std_free_energy": 11.56630802154541,
        "relative_population": 0.13305057620388233
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CC(C)(C)[NH2+]c1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]C(C)(C)C)n1",
        "std_free_energy": 10.682146072387695,
        "relative_population": 0.32210941221092426
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      {
        "id": "2_8",
        "charge": 2,
        "smiles": "CC(C)(C)Nc1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc([NH2+]C(C)(C)C)n1",
        "std_free_energy": 10.618205070495605,
        "relative_population": 0.3433781366696184
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      {
        "id": "2_9",
        "charge": 2,
        "smiles": "CC(C)(C)Nc1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)[nH+]1",
        "std_free_energy": 12.188313484191895,
        "relative_population": 0.07143042260490762
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.68,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]